(3S,4S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-(pyrrolidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 689513
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: [C@H]1([C@H](CN(C1)Cc1cnc(nc1)C1CCCCC1)O)N1CCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCC1)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C19H30N4O/c24-18-14-22(13-17(18)23-8-4-5-9-23)12-15-10-20-19(21-11-15)16-6-2-1-3-7-16/h10-11,16-18,24H,1-9,12-14H2/t17-,18-/m0/s1
• InChIKey: AYIIXVIHNRKYIO-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• 别名: (3'S*,4'S*)-1'-[(2-cyclohexylpyrimidin-5-yl)methyl]-1,3'-bipyrrolidin-4'-ol

理论计算性质

JChem

• Acid pKa: 14.185012
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2483847
• LogD (pH = 7.4): 0.37799612
• Log P: 2.0945094
• 摩尔折射率: 96.3154 cm^3
• 极化性: 37.567726 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.73
• LOG S: -1.23
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4